3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(5-fluoropyridin-3-yl)urea

• ChemBase编号: 584080
• 分子式: C13H16FN5O2
• 平均质量: 293.2968432
• 单一同位素质量: 293.128803
• SMILES: n1c(onc1CC)CN(C(=O)Nc1cc(F)cnc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cncc(c1)F)Cc1onc(n1)CC
• InChI: InChI=1S/C13H16FN5O2/c1-3-11-17-12(21-18-11)8-19(4-2)13(20)16-10-5-9(14)6-15-7-10/h5-7H,3-4,8H2,1-2H3,(H,16,20)
• InChIKey: DYOQTLHVKTXJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(5-fluoropyridin-3-yl)urea
• IUPAC传统名: 3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(5-fluoropyridin-3-yl)urea
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N'-(5-fluoropyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.750483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6405238
• LogD (pH = 7.4): 1.6405953
• Log P: 1.6406152
• 摩尔折射率: 76.0062 cm^3
• 极化性: 27.258059 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.32
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5